SID113635253

ID: ALA3182725

Chembl Id: CHEMBL3182725

PubChem CID: 50919320

Max Phase: Preclinical

Molecular Formula: C22H17F3N2O3

Molecular Weight: 414.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OC(F)(F)F)c2)c1

Standard InChI:  InChI=1S/C22H17F3N2O3/c1-14-6-4-7-15(12-14)20(28)26-16-8-5-9-17(13-16)27-21(29)18-10-2-3-11-19(18)30-22(23,24)25/h2-13H,1H3,(H,26,28)(H,27,29)

Standard InChI Key:  PKFCOUBPBLEJMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3182725

   N-(3-(3-methylbenzamido)phenyl)-2-(trifluoromethoxy)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.38

Molecular Weight (Monoisotopic): 414.1191

AlogP: 5.40

#Rotatable Bonds: 5

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

2. Flaherty DP, Simpson DS, Miller M, Maki BE, Zou B, Shi J, Wu M, McManus OB, Aubé J, Li M, Golden JE..  (2014)  Potent and selective inhibitors of the TASK-1 potassium channel through chemical optimization of a bis-amide scaffold.,  24  (16): [PMID:25017033] [10.1016/j.bmcl.2014.06.032]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays